2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone

C18H16N2O4S2 — CID 58302561

IUPAC2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)Cc1nnc(S(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C18H16N2O4S2/c1-24-16-10-6-5-9-14(16)15(21)11-17-19-20-18(25-17)26(22,23)12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeySOMWRCRYQQBEPP-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.95
Rot. Bonds7

About 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone

2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone (PubChem CID 58302561) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone
PubChem CID58302561
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)Cc1nnc(S(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C18H16N2O4S2/c1-24-16-10-6-5-9-14(16)15(21)11-17-19-20-18(25-17)26(22,23)12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeySOMWRCRYQQBEPP-UHFFFAOYSA-N
XLogP2.95
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone (CID 58302561) is 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)Cc1nnc(S(=O)(=O)Cc2ccccc2)s1.
What is the InChIKey of 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone?
The InChIKey is SOMWRCRYQQBEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-24-16-10-6-5-9-14(16)15(21)11-17-19-20-18(25-17)26(22,23)12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone?
2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone has a molecular weight of 388.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfonyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 58302561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).